N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}acetamide

• ChemBase ID: 226862
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: C1(=O)N(c2c(Oc3c1cc(NC(=O)C)cc3)nccc2)C
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)C(=O)N(C)c1c(O2)nccc1
• InChI: InChI=1S/C15H13N3O3/c1-9(19)17-10-5-6-13-11(8-10)15(20)18(2)12-4-3-7-16-14(12)21-13/h3-8H,1-2H3,(H,17,19)
• InChIKey: GLJQRUOFNUTJJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}acetamide
• IUPAC Traditional name: N-{9-methyl-10-oxo-2-oxa-4,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl}acetamide

Database IDs

• PubChem SID: 164282772
• PubChem CID: 71754010

CALCULATED PROPERTIES

• Acid pKa: 14.306406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0707078
• LogD (pH = 7.4): 1.0707332
• Log P: 1.0707335
• Molar Refractivity: 77.9098 cm^3
• Polarizability: 28.791796 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds